methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate

C19H17F3N4O6S — CID 6314006

IUPACmethyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2c(OC)cc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)cc2OC)o1
InChIInChI=1S/C19H17F3N4O6S/c1-28-13-6-10(8-23-26-17(19(20,21)22)24-25-18(26)33)7-14(29-2)15(13)31-9-11-4-5-12(32-11)16(27)30-3/h4-8H,9H2,1-3H3,(H,25,33)/b23-8-
InChIKeyINSZANSYIYNPNH-NYAPKIOYSA-N
MW486.43 g/mol
LogP3.82
Rot. Bonds8

About methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 6314006) has the molecular formula C19H17F3N4O6S and a molecular weight of 486.43 g/mol. Its IUPAC name is methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID6314006
Molecular FormulaC19H17F3N4O6S
Molecular Weight486.43 g/mol
Exact Mass486.08
IUPAC Namemethyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2c(OC)cc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)cc2OC)o1
InChIInChI=1S/C19H17F3N4O6S/c1-28-13-6-10(8-23-26-17(19(20,21)22)24-25-18(26)33)7-14(29-2)15(13)31-9-11-4-5-12(32-11)16(27)30-3/h4-8H,9H2,1-3H3,(H,25,33)/b23-8-
InChIKeyINSZANSYIYNPNH-NYAPKIOYSA-N
XLogP3.82
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2,6-dimethoxy-4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17021535
methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1308286
methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate
CID 6313182
methyl 5-[(2,6-dimethoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 7695683
4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576037
methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 168576697
4-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519286
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide
CID 8864456

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate (CID 6314006) is methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2c(OC)cc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)cc2OC)o1.
What is the InChIKey of methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is INSZANSYIYNPNH-NYAPKIOYSA-N. The full InChI is InChI=1S/C19H17F3N4O6S/c1-28-13-6-10(8-23-26-17(19(20,21)22)24-25-18(26)33)7-14(29-2)15(13)31-9-11-4-5-12(32-11)16(27)30-3/h4-8H,9H2,1-3H3,(H,25,33)/b23-8-.
What are the key properties of methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 486.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 6314006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).